no code implementations • 15 Dec 2022 • Agustin Kruel, Andrew D. McNaughton, Neeraj Kumar
In therapeutic design, balancing various physiochemical properties is crucial for molecule development, similar to how Multiparameter Optimization (MPO) evaluates multiple variables to meet a primary goal.
no code implementations • 21 May 2022 • Andrew D. McNaughton, Mridula S. Bontha, Carter R. Knutson, Jenna A. Pope, Neeraj Kumar
Efficient design and discovery of target-driven molecules is a critical step in facilitating lead optimization in drug discovery.